fulvestrant

fulvestrant

CAS: 129453-61-8

Formula: C32H47F5O3S

SMILES: [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@]21[H])C=C(O)C=C3

IUPAC: (1S,3aS,3bR,4R,9bS,11aS)-11a-methyl-4-[9-(4,4,5,5,5-pentafluoropentanesulfinyl)nonyl]-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol

InChI: InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29+,30-,41?/m1/s1

Composition: C (63.34%), H (7.81%), F (15.66%), O (7.91%), S (5.28%)

Molar Mass: 606.78

Atom Count: 88

Heavy Atom Count: 41

Properties

Properties

Common Names	fulvestrant
Aromatic Ring Count	1
Asymmetric Atom Count	7
Exact Mass	606.316607362
Formal Charge	0
FSP3	0.81
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
InChIKey	VWUXBMIQPBEWFH-WCCTWKNTSA-N
Lipinski's Rule of Five
Molar Refractivity	155.34
Topological Polar Surface Area	57.53
Polarizability	59.36
Ring Count	4
Rotatable Bond Count	15

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Purity	LeadTime	CAS	PacketSize	UnitPrice
99.95%	<7 Days	129453-61-8		$35.53-$888.25$35.53$56.10$141.19$258.06$888.25